! Pwscf input file created with ciftopw.py ! Compound: YPd &control calculation = 'bands' prefix = 'YPd' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.5489953777338634 celldm(2) = 1.0000000000000000 celldm(3) = 0.8154361997432109 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7764053273539031 nat = 4 ntyp = 2 ecutwfc = 59.00000000 ecutrho = 545.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Pd 106.4200 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Y 88.9059 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 414 0.00000000 0.00000000 0.00000000 1.0 0.00586390 0.00586390 0.00000000 1.0 0.01172780 0.01172780 0.00000000 1.0 0.01759171 0.01759171 0.00000000 1.0 0.02345561 0.02345561 0.00000000 1.0 0.02931951 0.02931951 0.00000000 1.0 0.03518341 0.03518341 0.00000000 1.0 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